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59377-20-7

Basic Information
CAS No.: 59377-20-7
Name: 2-PHENOXYPHENYL ISOCYANATE
Article Data: 4
Molecular Structure:
Molecular Structure of 59377-20-7 (2-PHENOXYPHENYL ISOCYANATE)
Formula: C13H9NO2
Molecular Weight: 211.22
Synonyms: Isocyanicacid, o-phenoxyphenyl ester (6CI);1-Isocyanato-2-phenoxybenzene;2-Phenoxyphenylisocyanate;
Density: 1.09 g/cm3
Boiling Point: 292.5 °C at 760 mmHg
Flash Point: 125.1 °C
Appearance: clear yellow liquid
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 26-36-45-36/37/39-27
Transport Information: UN 2206
PSA: 38.66000
LogP: 3.44620
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    2-PHENOXYPHENYL ISOCYANATE Basic information Product Name: 2-PHENOXYPHENYL ISOCYANATE Synonyms: 2-PHENOXYPHENYL ISOCYANATE;Benzene, 1-isocyanato-2-phenoxy- (9CI);2-Phenoxyphenyl;2-Phenoxyphenyl isocyanate

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  • 2-PHENOXYPHENYL ISOCYANATE  CAS NO.59377-20-7

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Specification

This chemical is called Benzene,1-isocyanato-2-phenoxy-, and its systematic name is 1-Isocyanato-2-phenoxybenzene. With the CAS registry number of 59377-20-7, its product categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. Additionally, it should be stored sealed in the cool and dry place.

Other characteristics of the Benzene,1-isocyanato-2-phenoxy- can be summarised as followings: (1)ACD/LogP: 5.42; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.41; (4)ACD/LogD (pH 7.4): 5.41; (5)ACD/BCF (pH 5.5): 7679.08; (6)ACD/BCF (pH 7.4): 7679.08; (7)ACD/KOC (pH 5.5): 21023; (8)ACD/KOC (pH 7.4): 21023; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.66 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 62.65 cm3; (15)Molar Volume: 193.3 cm3; (16)Polarizability: 24.83×10-24cm3; (17)Surface Tension: 41.6 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 125.1 °C; (20)Enthalpy of Vaporization: 53.2 kJ/mol; (21)Boiling Point: 292.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00182 mmHg at 25°C.

Uses of this chemical: The Benzene,1-isocyanato-2-phenoxy- could react with (1S,2R)-2-methylamino-1-phenyl-propan-1-ol, and obtain the 1-((1R,2S)-2-hydroxy-1-methyl-2-phenylethyl)-1-methyl-3-(2-phenoxyphenyl)urea. This reaction needs the solvent of CH2Cl2. The yield is 95 %. In addition, this reaction should be taken for 18 hours at the temperature of 20 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

You can still convert the following datas into molecular structure:
1.SMILES: O=C=N/c2ccccc2Oc1ccccc1
2.InChI: InChI=1/C13H9NO2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H
3.InChIKey: KCHQIPPONLLUGU-UHFFFAOYAR